First principles study of hydrated/hydroxylated TiO nanolayers: From isolated sheets to stacks and tubes

Maurizio Casarin, Andrea Vittadini, Annabella Selloni

Research output: Contribution to journalArticle

47 Scopus citations

Abstract

Periodic density functional calculations are carried out to investigate the structure and the stability of hydrated/hydroxylated TiO 2 layered compounds, nanosheets, and nanotubes. Due to a very efficient interlayer hydrogen bonding, the ABA-stacked "step 3" H 2Ti 30 7 compound is found to be the most stable bulk phase, in agreement with the experiment. For single sheets in a water-rich environment other forms are instead favored, all close in energy, namely, "step 2" titanates, hydroxylized-anatase-like layers, and lepidocrocite-TiO 2. Finally, it is shown that a lepidocrocite-TiO 2 sheet, when hydroxylated only on one side, spontaneously forms a scroll-like nanotube. The nanotube diameter estimated from our models perfectly matches the ∼3 nm value observed for the internal diameters of Na-free titania nanotubes.

Original languageEnglish (US)
Pages (from-to)317-324
Number of pages8
JournalACS Nano
Volume3
Issue number2
DOIs
StatePublished - Feb 24 2009

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Keywords

  • Density functional calculations
  • Nanosheets
  • Nanotubes
  • Titanates
  • Titanium dioxide

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